N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide

• ChemBase编号: 737440
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 490.17870972
• SMILES: n12c(nnc1CCN(C(=O)CCc1nc3c(s1)cccc3)CC2)CNC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)NCc1nnc2n1CCN(CC2)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C25H26N6O3S/c1-34-19-8-4-2-6-17(19)25(33)26-16-22-29-28-21-12-13-30(14-15-31(21)22)24(32)11-10-23-27-18-7-3-5-9-20(18)35-23/h2-9H,10-16H2,1H3,(H,26,33)
• InChIKey: JMDQHZABJYGCAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide
• IUPAC传统名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide
• 别名: N-({7-[3-(1,3-benzothiazol-2-yl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.96311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4238157
• LogD (pH = 7.4): 1.4239731
• Log P: 1.4239751
• 摩尔折射率: 133.1939 cm^3
• 极化性: 51.323856 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.73
• LOG S: -5.89
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6